BDBM50514673 CHEMBL4544942

SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1

InChI Key: InChIKey=JSIMZLXUNMBVPN-OSEFVOAZSA-N

Data: 5 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50514673   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cruzipain (Trypanosoma cruzi)	BDBM50514673 (CHEMBL4544942) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50514673 (CHEMBL4544942) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50514673 (CHEMBL4544942) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50514673 (CHEMBL4544942) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50514673 (CHEMBL4544942) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin B assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair